CID 136021012

87578-81-2

Structural Information

Molecular Formula

C₆H₅BrN₄O

SMILES

CN1C2=C(C(=O)NC=N2)N=C1Br

InChI

InChI=1S/C6H5BrN4O/c1-11-4-3(10-6(11)7)5(12)9-2-8-4/h2H,1H3,(H,8,9,12)

InChIKey

TWMYCFXOHZLQGI-UHFFFAOYSA-N

Compound name

8-bromo-9-methyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 227.96468 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	228.971956	134.2
[M+Na]+	250.953898	150.8
[M-H]-	226.957404	136.7
[M+NH4]+	245.998503	153.8
[M+K]+	266.927838	138.9
[M+H-H2O]+	210.961940	133.6
[M+HCOO]-	272.962881	153.4
[M+CH3COO]-	286.978531	149.9
[M+Na-2H]-	248.939346	143.9
[M]+	227.96413142	154.8
[M]-	227.96522858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe